#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/81/7218188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7218188
loop_
_publ_author_name
'Cao, Tingting'
'Peng, Yanqiang'
'Liu, Ting'
'Wang, Suna'
'Dou, Jianmin'
'Li, Yunwu'
'Zhou, Changhui'
'Li, Dacheng'
'Bai, Junfeng'
_publ_section_title
;
 Assembly of a series of d10coordination polymers of pamoic acid through a
 mixed-ligand synthetic strategy: syntheses, structures and fluorescence
 properties
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10658
_journal_paper_doi               10.1039/C4CE01356E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C72 H70 Cd N4 O18'
_chemical_formula_weight         1391.72
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.362(2)
_cell_length_b                   18.6642(16)
_cell_length_c                   14.8125(13)
_cell_measurement_reflns_used    1801
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.754
_cell_measurement_theta_min      2.584
_cell_volume                     6458.7(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Sheldrick, 1990)'
_computing_data_reduction        'SAINT (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25775
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                2301
_reflns_number_total             5702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01356e2.cif
_cod_data_source_block           1004652
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218186--7218193.cif.
;
_cod_original_cell_volume        6458.9(10)
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               7218188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.80175(4) 0.2500 0.0556(3) Uani 1 2 d S . .
N1 N 0.0262(2) 0.8860(3) 0.1399(5) 0.0567(16) Uani 1 1 d . . .
N2 N 0.3810(3) 0.9543(4) -0.0757(4) 0.077(2) Uani 1 1 d . A .
H2 H 0.4164 0.9482 -0.0898 0.092 Uiso 1 1 calc R . .
O1 O 0.09787(18) 0.8064(2) 0.2733(3) 0.0649(15) Uani 1 1 d . . .
O2 O 0.10118(19) 0.7699(3) 0.4172(4) 0.0741(15) Uani 1 1 d . . .
O3 O 0.18643(18) 0.8457(2) 0.1917(3) 0.0623(13) Uani 1 1 d . . .
H3 H 0.1525 0.8365 0.2003 0.093 Uiso 1 1 calc R . .
O4 O 0.50950(18) 1.0720(3) 0.1316(4) 0.0786(16) Uani 1 1 d . . .
O5 O 0.50939(19) 0.9539(3) 0.1204(4) 0.094(2) Uani 1 1 d . . .
O6 O 0.42180(18) 0.8817(2) 0.1456(3) 0.0760(16) Uani 1 1 d . . .
H6 H 0.4554 0.8912 0.1345 0.114 Uiso 1 1 calc R . .
O7 O -0.00136(18) 0.7151(2) 0.3619(3) 0.0712(14) Uani 1 1 d . . .
H7A H 0.0154 0.6776 0.3429 0.107 Uiso 1 1 d R . .
H7B H 0.0161 0.7310 0.4081 0.107 Uiso 1 1 d R . .
O8 O 0.0821(4) 0.7771(4) 0.6105(6) 0.203(4) Uani 1 1 d D . .
H8C H 0.0804 0.7332 0.6257 0.244 Uiso 1 1 d R . .
H8D H 0.0876 0.7792 0.5539 0.244 Uiso 1 1 d R . .
O9 O 0.0591(2) 0.8716(7) 0.7534(5) 0.300(7) Uani 1 1 d DU . .
H9C H 0.0360 0.8533 0.7913 0.360 Uiso 1 1 d RD . .
H9D H 0.0690 0.8442 0.7103 0.360 Uiso 1 1 d RD . .
C1 C 0.1242(3) 0.7928(3) 0.3460(6) 0.0503(18) Uani 1 1 d . . .
C2 C 0.2761(3) 0.8391(3) 0.2652(5) 0.0456(18) Uani 1 1 d . . .
C3 C 0.2173(3) 0.8281(3) 0.2667(5) 0.0449(18) Uani 1 1 d . . .
C4 C 0.1886(3) 0.8012(3) 0.3444(5) 0.0468(16) Uani 1 1 d . . .
C5 C 0.2199(3) 0.7829(3) 0.4193(5) 0.0535(19) Uani 1 1 d . . .
H5 H 0.2012 0.7669 0.4710 0.064 Uiso 1 1 calc R . .
C6 C 0.2796(3) 0.7882(3) 0.4186(5) 0.0554(19) Uani 1 1 d . . .
C7 C 0.3080(3) 0.8153(3) 0.3422(5) 0.0536(19) Uani 1 1 d . . .
C8 C 0.3684(3) 0.8183(3) 0.3445(6) 0.073(2) Uani 1 1 d . . .
H8 H 0.3884 0.8349 0.2945 0.087 Uiso 1 1 calc R . .
C9 C 0.3977(3) 0.7969(4) 0.4197(7) 0.086(3) Uani 1 1 d . . .
H9 H 0.4374 0.8003 0.4201 0.103 Uiso 1 1 calc R . .
C10 C 0.3704(4) 0.7705(5) 0.4947(7) 0.094(3) Uani 1 1 d . . .
H10 H 0.3916 0.7558 0.5444 0.113 Uiso 1 1 calc R . .
C11 C 0.3116(4) 0.7656(4) 0.4965(6) 0.077(2) Uani 1 1 d . . .
H11 H 0.2929 0.7481 0.5473 0.093 Uiso 1 1 calc R . .
C12 C 0.3039(3) 0.8669(3) 0.1810(5) 0.0524(18) Uani 1 1 d . . .
H12A H 0.2746 0.8702 0.1347 0.063 Uiso 1 1 calc R . .
H12B H 0.3314 0.8313 0.1610 0.063 Uiso 1 1 calc R . .
C13 C 0.4854(3) 1.0129(5) 0.1363(6) 0.069(2) Uani 1 1 d . . .
C14 C 0.3344(3) 0.9388(3) 0.1855(5) 0.0532(18) Uani 1 1 d . . .
C15 C 0.3929(3) 0.9436(4) 0.1657(5) 0.0560(19) Uani 1 1 d . . .
C16 C 0.4222(3) 1.0102(4) 0.1612(5) 0.0564(19) Uani 1 1 d . . .
C17 C 0.3933(3) 1.0705(4) 0.1764(5) 0.065(2) Uani 1 1 d . . .
H17 H 0.4127 1.1140 0.1743 0.078 Uiso 1 1 calc R . .
C18 C 0.3340(3) 1.0705(4) 0.1958(5) 0.0565(19) Uani 1 1 d . . .
C19 C 0.3047(3) 1.0039(4) 0.1991(5) 0.0519(18) Uani 1 1 d . . .
C20 C 0.2444(3) 1.0074(4) 0.2138(5) 0.062(2) Uani 1 1 d . . .
H20 H 0.2234 0.9651 0.2158 0.074 Uiso 1 1 calc R . .
C21 C 0.2168(3) 1.0710(4) 0.2249(5) 0.071(2) Uani 1 1 d . . .
H21 H 0.1776 1.0711 0.2357 0.085 Uiso 1 1 calc R . .
C22 C 0.2460(3) 1.1363(4) 0.2205(5) 0.076(3) Uani 1 1 d . . .
H22 H 0.2260 1.1791 0.2273 0.092 Uiso 1 1 calc R . .
C23 C 0.3037(3) 1.1375(4) 0.2064(5) 0.074(2) Uani 1 1 d . . .
H23 H 0.3233 1.1808 0.2035 0.088 Uiso 1 1 calc R . .
C24 C 0.0533(3) 0.9455(5) 0.1649(6) 0.075(2) Uani 1 1 d . . .
H24 H 0.0549 0.9565 0.2260 0.089 Uiso 1 1 calc R . .
C25 C 0.0792(3) 0.9918(5) 0.1044(7) 0.082(3) Uani 1 1 d . . .
H25 H 0.0967 1.0332 0.1257 0.098 Uiso 1 1 calc R . .
C26 C 0.0794(3) 0.9776(5) 0.0144(7) 0.073(2) Uani 1 1 d D A .
C27 C 0.0514(3) 0.9162(5) -0.0107(6) 0.080(2) Uani 1 1 d . . .
H27 H 0.0494 0.9034 -0.0713 0.096 Uiso 1 1 calc R . .
C28 C 0.0260(3) 0.8731(4) 0.0542(7) 0.073(2) Uani 1 1 d . . .
H28 H 0.0074 0.8319 0.0346 0.088 Uiso 1 1 calc R . .
C29 C 0.1093(3) 1.0250(4) -0.0533(6) 0.097(3) Uani 1 1 d DU . .
H29A H 0.0926 1.0725 -0.0502 0.117 Uiso 0.49(3) 1 calc PR A 1
H29B H 0.1021 1.0063 -0.1133 0.117 Uiso 0.49(3) 1 calc PR A 1
H29C H 0.0945 1.0732 -0.0456 0.117 Uiso 0.51(3) 1 d PR A 2
H29D H 0.0980 1.0092 -0.1131 0.117 Uiso 0.51(3) 1 d PR A 2
C30 C 0.1737(5) 1.0314(13) -0.040(2) 0.064(8) Uani 0.49(3) 1 d PD A 1
H30A H 0.1808 1.0601 0.0139 0.077 Uiso 0.49(3) 1 calc PR A 1
H30B H 0.1900 1.0567 -0.0907 0.077 Uiso 0.49(3) 1 calc PR A 1
C31 C 0.2044(5) 0.9597(11) -0.029(3) 0.080(9) Uani 0.49(3) 1 d PD A 1
H31A H 0.1949 0.9386 0.0288 0.096 Uiso 0.49(3) 1 calc PR A 1
H31B H 0.1919 0.9270 -0.0762 0.096 Uiso 0.49(3) 1 calc PR A 1
C30' C 0.1694(6) 1.0017(19) -0.0787(16) 0.072(8) Uani 0.51(3) 1 d PD A 2
H30C H 0.1854 1.0369 -0.1197 0.086 Uiso 0.51(3) 1 calc PR A 2
H30D H 0.1670 0.9566 -0.1111 0.086 Uiso 0.51(3) 1 calc PR A 2
C31' C 0.2103(6) 0.992(3) 0.0007(17) 0.087(9) Uani 0.51(3) 1 d PD A 2
H31C H 0.2135 1.0370 0.0340 0.105 Uiso 0.51(3) 1 calc PR A 2
H31D H 0.1960 0.9558 0.0413 0.105 Uiso 0.51(3) 1 calc PR A 2
C32 C 0.2688(3) 0.9707(5) -0.0358(6) 0.073(2) Uani 1 1 d D . .
C33 C 0.2913(4) 0.9068(5) -0.0587(6) 0.087(3) Uani 1 1 d . A .
H33 H 0.2676 0.8669 -0.0606 0.104 Uiso 1 1 calc R . .
C34 C 0.3467(4) 0.8990(5) -0.0788(6) 0.092(3) Uani 1 1 d . . .
H34 H 0.3608 0.8542 -0.0950 0.111 Uiso 1 1 calc R A .
C35 C 0.3640(4) 1.0185(5) -0.0521(6) 0.082(3) Uani 1 1 d . . .
H35 H 0.3896 1.0566 -0.0501 0.099 Uiso 1 1 calc R A .
C36 C 0.3059(4) 1.0283(5) -0.0299(6) 0.088(3) Uani 1 1 d . A .
H36 H 0.2926 1.0730 -0.0116 0.105 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd1 O1 175.7(2) 3 .
O1 Cd1 O7 86.15(16) 3 3
O1 Cd1 O7 96.84(16) . 3
O1 Cd1 O7 96.84(16) 3 .
O1 Cd1 O7 86.15(16) . .
O7 Cd1 O7 91.4(2) 3 .
O1 Cd1 N1 79.67(18) 3 3
O1 Cd1 N1 97.45(18) . 3
O7 Cd1 N1 165.64(17) 3 3
O7 Cd1 N1 88.1(2) . 3
O1 Cd1 N1 97.45(18) 3 .
O1 Cd1 N1 79.67(18) . .
O7 Cd1 N1 88.1(2) 3 .
O7 Cd1 N1 165.64(17) . .
N1 Cd1 N1 95.9(3) 3 .
C28 N1 C24 115.5(7) . .
C28 N1 Cd1 123.8(6) . .
C24 N1 Cd1 119.4(6) . .
C34 N2 C35 123.0(7) . .
C34 N2 H2 118.5 . .
C35 N2 H2 118.5 . .
C1 O1 Cd1 126.8(4) . .
C3 O3 H3 109.5 . .
C15 O6 H6 109.5 . .
Cd1 O7 H7A 109.4 . .
Cd1 O7 H7B 109.0 . .
H7A O7 H7B 109.5 . .
H8C O8 H8D 108.2 . .
H9C O9 H9D 115.3 . .
O2 C1 O1 125.0(6) . .
O2 C1 C4 118.2(7) . .
O1 C1 C4 116.6(7) . .
C3 C2 C7 117.2(6) . .
C3 C2 C12 119.6(6) . .
C7 C2 C12 122.9(6) . .
O3 C3 C2 118.3(6) . .
O3 C3 C4 119.6(5) . .
C2 C3 C4 122.1(6) . .
C5 C4 C3 119.4(6) . .
C5 C4 C1 119.4(7) . .
C3 C4 C1 121.2(6) . .
C4 C5 C6 120.5(7) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C7 120.2(7) . .
C5 C6 C11 119.5(7) . .
C7 C6 C11 120.3(7) . .
C6 C7 C8 117.7(7) . .
C6 C7 C2 120.3(6) . .
C8 C7 C2 121.9(7) . .
C9 C8 C7 120.6(8) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 122.1(8) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C9 C10 C11 120.2(8) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C11 C6 119.0(8) . .
C10 C11 H11 120.5 . .
C6 C11 H11 120.5 . .
C2 C12 C14 118.2(5) . .
C2 C12 H12A 107.8 . .
C14 C12 H12A 107.8 . .
C2 C12 H12B 107.8 . .
C14 C12 H12B 107.8 . .
H12A C12 H12B 107.1 . .
O4 C13 O5 124.4(6) . .
O4 C13 C16 118.9(7) . .
O5 C13 C16 116.7(7) . .
C15 C14 C19 116.9(6) . .
C15 C14 C12 120.3(6) . .
C19 C14 C12 122.3(6) . .
O6 C15 C14 118.2(6) . .
O6 C15 C16 119.4(6) . .
C14 C15 C16 122.4(6) . .
C17 C16 C15 119.2(6) . .
C17 C16 C13 120.3(6) . .
C15 C16 C13 120.5(6) . .
C16 C17 C18 122.1(6) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C17 C18 C19 118.6(6) . .
C17 C18 C23 120.1(6) . .
C19 C18 C23 121.2(6) . .
C14 C19 C18 120.8(6) . .
C14 C19 C20 123.0(6) . .
C18 C19 C20 116.1(6) . .
C21 C20 C19 121.6(6) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 121.7(6) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C23 C22 C21 120.1(7) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C18 119.1(7) . .
C22 C23 H23 120.4 . .
C18 C23 H23 120.4 . .
N1 C24 C25 123.3(8) . .
N1 C24 H24 118.3 . .
C25 C24 H24 118.3 . .
C26 C25 C24 121.0(8) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 115.2(7) . .
C25 C26 C29 122.7(9) . .
C27 C26 C29 122.1(10) . .
C26 C27 C28 120.1(8) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
N1 C28 C27 124.8(8) . .
N1 C28 H28 117.6 . .
C27 C28 H28 117.6 . .
C26 C29 C30' 115.2(13) . .
C26 C29 C30 114.5(12) . .
C30' C29 C30 30.8(8) . .
C26 C29 H29A 108.6 . .
C30' C29 H29A 130.2 . .
C30 C29 H29A 108.6 . .
C26 C29 H29B 108.6 . .
C30' C29 H29B 80.1 . .
C30 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C26 C29 H29C 107.5 . .
C30' C29 H29C 128.6 . .
C30 C29 H29C 105.3 . .
H29A C29 H29C 4.9 . .
H29B C29 H29C 112.3 . .
C26 C29 H29D 107.7 . .
C30' C29 H29D 86.4 . .
C30 C29 H29D 114.4 . .
H29A C29 H29D 102.2 . .
H29B C29 H29D 6.5 . .
H29C C29 H29D 107.0 . .
C29 C30 C31 114.1(14) . .
C29 C30 H30A 108.7 . .
C31 C30 H30A 108.7 . .
C29 C30 H30B 108.7 . .
C31 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C32 C31 C30 109.8(13) . .
C32 C31 H31A 109.7 . .
C30 C31 H31A 109.7 . .
C32 C31 H31B 109.7 . .
C30 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
C29 C30' C31' 114.9(13) . .
C29 C30' H30C 108.5 . .
C31' C30' H30C 108.5 . .
C29 C30' H30D 108.5 . .
C31' C30' H30D 108.5 . .
H30C C30' H30D 107.5 . .
C32 C31' C30' 108.6(12) . .
C32 C31' H31C 110.0 . .
C30' C31' H31C 110.0 . .
C32 C31' H31D 110.0 . .
C30' C31' H31D 110.0 . .
H31C C31' H31D 108.4 . .
C33 C32 C36 117.3(7) . .
C33 C32 C31 106.4(10) . .
C36 C32 C31 136.1(11) . .
C33 C32 C31' 133(2) . .
C36 C32 C31' 109(2) . .
C31 C32 C31' 29.2(13) . .
C34 C33 C32 122.1(8) . .
C34 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
N2 C34 C33 120.0(8) . .
N2 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
N2 C35 C36 118.3(7) . .
N2 C35 H35 120.9 . .
C36 C35 H35 120.9 . .
C32 C36 C35 119.2(8) . .
C32 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.314(4) 3
Cd1 O1 2.314(4) .
Cd1 O7 2.316(4) 3
Cd1 O7 2.316(4) .
Cd1 N1 2.347(6) 3
Cd1 N1 2.347(6) .
N1 C28 1.292(9) .
N1 C24 1.330(9) .
N2 C34 1.307(9) .
N2 C35 1.310(9) .
N2 H2 0.8600 .
O1 C1 1.266(8) .
O2 C1 1.258(8) .
O3 C3 1.364(7) .
O3 H3 0.8200 .
O4 C13 1.240(8) .
O5 C13 1.258(8) .
O6 C15 1.370(7) .
O6 H6 0.8200 .
O7 H7A 0.8500 .
O7 H7B 0.8499 .
O8 H8C 0.8500 .
O8 H8D 0.8500 .
O9 H9C 0.8499 .
O9 H9D 0.8500 .
C1 C4 1.513(8) .
C2 C3 1.389(8) .
C2 C7 1.433(9) .
C2 C12 1.499(8) .
C3 C4 1.423(8) .
C4 C5 1.372(9) .
C5 C6 1.399(9) .
C5 H5 0.9300 .
C6 C7 1.407(9) .
C6 C11 1.438(9) .
C7 C8 1.412(9) .
C8 C9 1.366(10) .
C8 H8 0.9300 .
C9 C10 1.372(11) .
C9 H9 0.9300 .
C10 C11 1.375(10) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C14 1.521(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C16 1.523(9) .
C14 C15 1.401(8) .
C14 C19 1.415(8) .
C15 C16 1.420(8) .
C16 C17 1.332(8) .
C17 C18 1.415(8) .
C17 H17 0.9300 .
C18 C19 1.418(8) .
C18 C23 1.445(9) .
C19 C20 1.429(8) .
C20 C21 1.360(9) .
C20 H20 0.9300 .
C21 C22 1.398(9) .
C21 H21 0.9300 .
C22 C23 1.364(9) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.383(10) .
C24 H24 0.9300 .
C25 C26 1.360(11) .
C25 H25 0.9300 .
C26 C27 1.371(10) .
C26 C29 1.508(8) .
C27 C28 1.387(10) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30' 1.519(9) .
C29 C30 1.525(10) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C29 H29D 0.9700 .
C30 C31 1.527(10) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.520(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C30' C31' 1.526(10) .
C30' H30C 0.9700 .
C30' H30D 0.9700 .
C31' C32 1.522(10) .
C31' H31C 0.9700 .
C31' H31D 0.9700 .
C32 C33 1.347(11) .
C32 C36 1.383(11) .
C33 C34 1.335(10) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.408(11) .
C35 H35 0.9300 .
C36 H36 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354205
